Last data update: 2014.03.03

 R: Convert a InChI to SMILES
cs_inchi_smilesR Documentation

Convert a InChI to SMILES

Description

Convert a InChI to SMILES

Usage

cs_inchi_smiles(inchi, verbose = TRUE, ...)

Arguments

inchi

character, InChI

verbose

logical; should a verbose output be printed on the console?

...

currently not used.

Value

A SMILES string.

Author(s)

Eduard Szoecs, eduardszoecs@gmail.com

See Also

This is a low level function. Please see cs_convert for the top level function.

Examples


# might fail if API is not available
inchi <-  "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-
2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1"
# convert InChI to CSID
cs_inchi_smiles(inchi)

Results


Created & Maintained by Osamu Ogasawara (osamu.ogasawara@gmail.com) and IMSBIO